P LATTICE,NONEQUIV.ATOMS 6 218 P-43n MODE OF CALC=RELA unit=bohr 19.854786 19.854786 19.854786 90.000000 90.000000 90.000000 ATOM -1: X=0.00090000 Y=0.11860000 Z=0.30720000 MULT=24 ISPLIT= 8 -1: X=0.61860000 Y=0.49910000 Z=0.19280000 -1: X=0.00090000 Y=0.88140000 Z=0.69280000 -1: X=0.30720000 Y=0.00090000 Z=0.11860000 -1: X=0.99910000 Y=0.88140000 Z=0.30720000 -1: X=0.38140000 Y=0.49910000 Z=0.80720000 -1: X=0.50090000 Y=0.19280000 Z=0.38140000 -1: X=0.38140000 Y=0.50090000 Z=0.19280000 -1: X=0.99910000 Y=0.11860000 Z=0.69280000 -1: X=0.69280000 Y=0.99910000 Z=0.11860000 -1: X=0.61860000 Y=0.50090000 Z=0.80720000 -1: X=0.49910000 Y=0.80720000 Z=0.38140000 -1: X=0.30720000 Y=0.99910000 Z=0.88140000 -1: X=0.49910000 Y=0.19280000 Z=0.61860000 -1: X=0.69280000 Y=0.00090000 Z=0.88140000 -1: X=0.50090000 Y=0.80720000 Z=0.61860000 -1: X=0.19280000 Y=0.61860000 Z=0.49910000 -1: X=0.11860000 Y=0.30720000 Z=0.00090000 -1: X=0.80720000 Y=0.38140000 Z=0.49910000 -1: X=0.88140000 Y=0.69280000 Z=0.00090000 -1: X=0.19280000 Y=0.38140000 Z=0.50090000 -1: X=0.88140000 Y=0.30720000 Z=0.99910000 -1: X=0.80720000 Y=0.61860000 Z=0.50090000 -1: X=0.11860000 Y=0.69280000 Z=0.99910000 Ge NPT= 781 R0=.000050000 RMT= 2.29 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.31580000 Y=0.31580000 Z=0.31580000 MULT= 8 ISPLIT= 4 -2: X=0.81580000 Y=0.18420000 Z=0.18420000 -2: X=0.31580000 Y=0.68420000 Z=0.68420000 -2: X=0.68420000 Y=0.68420000 Z=0.31580000 -2: X=0.18420000 Y=0.18420000 Z=0.81580000 -2: X=0.18420000 Y=0.81580000 Z=0.18420000 -2: X=0.68420000 Y=0.31580000 Z=0.68420000 -2: X=0.81580000 Y=0.81580000 Z=0.81580000 Ge NPT= 781 R0=.000050000 RMT= 2.29 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.25000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.00000000 Y=0.25000000 Z=0.50000000 -3: X=0.75000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.75000000 Z=0.50000000 -3: X=0.50000000 Y=0.00000000 Z=0.25000000 -3: X=0.50000000 Y=0.00000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.29 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.18480000 Y=0.18480000 Z=0.18480000 MULT= 8 ISPLIT= 4 -4: X=0.68480000 Y=0.31520000 Z=0.31520000 -4: X=0.18480000 Y=0.81520000 Z=0.81520000 -4: X=0.81520000 Y=0.81520000 Z=0.18480000 -4: X=0.31520000 Y=0.31520000 Z=0.68480000 -4: X=0.31520000 Y=0.68480000 Z=0.31520000 -4: X=0.81520000 Y=0.18480000 Z=0.81520000 -4: X=0.68480000 Y=0.68480000 Z=0.68480000 P NPT= 781 R0=.000100000 RMT= 2.02 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -5: X=0.50000000 Y=0.25000000 Z=0.00000000 -5: X=0.75000000 Y=0.00000000 Z=0.50000000 -5: X=0.50000000 Y=0.75000000 Z=0.00000000 -5: X=0.00000000 Y=0.50000000 Z=0.25000000 -5: X=0.00000000 Y=0.50000000 Z=0.75000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM 6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 6: X=0.50000000 Y=0.50000000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000